3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

• ChemBase编号: 816434
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(18-5-1-2-6-19(18)27-15-22-14-24-27)26-10-3-4-17(13-26)20-23-9-11-25(20)12-16-7-8-16/h1-2,5-6,9,11,14-17H,3-4,7-8,10,12-13H2
• InChIKey: YYHXJTUVJHMICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4382612
• LogD (pH = 7.4): 2.0762103
• Log P: 2.1049948
• 摩尔折射率: 108.342 cm^3
• 极化性: 40.802612 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5